The contents of the nonbonded data structure are described in the file inbnd.fcm in the CONGEN source directory. The following gives some of the details.
NBOPT - the nonbonded option number 0 = RESI 1 = ATOM 2 = EXEL 3 = EXFL 4 = SHFT 5 = EXNQ 6 = 7 = CONS 8 = DUMMY CUTNB CTOFNB CTONNB CUTMP EPS WMIN WRNMXD JNB - the list of the second atom in close contact list INBLO - a list of pointers into JNB organized on the first atoms of each pair INBLO(i) is the location of the last entry in JNB that pairs with atom i
The following elements are only used by CONS EXEL and EXFL:
ATSX, ATSY, ATSZ - the atom locations at the last update ATPOT - the atom potentials ATFX, ATFY, ATFZ - the first derivatives
The following elements are used only by EXEL
ATGXX, ATGYY, ATGZZ, ATGXY, ATGYZ, ATGZX - the second derivatives in the potential